2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde

C11H14FNO5S — CID 174654019

IUPAC2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde
SMILESNCCS(=O)(=O)OC(=O)CF.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H8FNO4S/c8-6-7-4-2-1-3-5-7;5-3-4(7)10-11(8,9)2-1-6/h1-6H;1-3,6H2
InChIKeyFRPJFBDJQKBOMU-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.29
Rot. Bonds5

About 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde

2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde (PubChem CID 174654019) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde.

Molecular Properties

Compound Name2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde
PubChem CID174654019
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde
SMILESNCCS(=O)(=O)OC(=O)CF.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H8FNO4S/c8-6-7-4-2-1-3-5-7;5-3-4(7)10-11(8,9)2-1-6/h1-6H;1-3,6H2
InChIKeyFRPJFBDJQKBOMU-UHFFFAOYSA-N
XLogP0.29
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde?
The IUPAC name of 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde (CID 174654019) is 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde.
What is the SMILES notation for 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde?
The canonical SMILES for 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde is NCCS(=O)(=O)OC(=O)CF.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde?
The InChIKey is FRPJFBDJQKBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C4H8FNO4S/c8-6-7-4-2-1-3-5-7;5-3-4(7)10-11(8,9)2-1-6/h1-6H;1-3,6H2.
What are the key properties of 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde?
2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde has a molecular weight of 291.30 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl 2-fluoroacetate;benzaldehyde is sourced from PubChem (CID 174654019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).